N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine

• ChemBase ID: 543315
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(C(=O)N2CCCC2)nc(NC2CN(Cc3cc(OC)ccc3)CCC2)cnc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N5O2/c1-29-19-8-4-6-17(12-19)15-26-9-5-7-18(16-26)24-21-14-23-13-20(25-21)22(28)27-10-2-3-11-27/h4,6,8,12-14,18H,2-3,5,7,9-11,15-16H2,1H3,(H,24,25)
• InChIKey: OXEYTYPABQZKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-6-(1-pyrrolidinylcarbonyl)-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.836594
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.74161613
• LogD (pH = 7.4): 1.0247308
• Log P: 1.7457877
• Molar Refractivity: 114.5984 cm^3
• Polarizability: 43.112137 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -3.21
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6